[4-(1-benzofuran-5-yl)phenyl] ethanesulfonate

C16H14O4S — CID 155558376

IUPAC[4-(1-benzofuran-5-yl)phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(-c2ccc3occc3c2)cc1
InChIInChI=1S/C16H14O4S/c1-2-21(17,18)20-15-6-3-12(4-7-15)13-5-8-16-14(11-13)9-10-19-16/h3-11H,2H2,1H3
InChIKeyJNPLQPJEILVOFS-UHFFFAOYSA-N
MW302.35 g/mol
LogP3.83
Rot. Bonds4

About [4-(1-benzofuran-5-yl)phenyl] ethanesulfonate

[4-(1-benzofuran-5-yl)phenyl] ethanesulfonate (PubChem CID 155558376) has the molecular formula C16H14O4S and a molecular weight of 302.35 g/mol. Its IUPAC name is [4-(1-benzofuran-5-yl)phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-(1-benzofuran-5-yl)phenyl] ethanesulfonate
PubChem CID155558376
Molecular FormulaC16H14O4S
Molecular Weight302.35 g/mol
Exact Mass302.06
IUPAC Name[4-(1-benzofuran-5-yl)phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(-c2ccc3occc3c2)cc1
InChIInChI=1S/C16H14O4S/c1-2-21(17,18)20-15-6-3-12(4-7-15)13-5-8-16-14(11-13)9-10-19-16/h3-11H,2H2,1H3
InChIKeyJNPLQPJEILVOFS-UHFFFAOYSA-N
XLogP3.83
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1-benzofuran-5-yl)phenyl] ethanesulfonate?
The IUPAC name of [4-(1-benzofuran-5-yl)phenyl] ethanesulfonate (CID 155558376) is [4-(1-benzofuran-5-yl)phenyl] ethanesulfonate.
What is the SMILES notation for [4-(1-benzofuran-5-yl)phenyl] ethanesulfonate?
The canonical SMILES for [4-(1-benzofuran-5-yl)phenyl] ethanesulfonate is CCS(=O)(=O)Oc1ccc(-c2ccc3occc3c2)cc1.
What is the InChIKey of [4-(1-benzofuran-5-yl)phenyl] ethanesulfonate?
The InChIKey is JNPLQPJEILVOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4S/c1-2-21(17,18)20-15-6-3-12(4-7-15)13-5-8-16-14(11-13)9-10-19-16/h3-11H,2H2,1H3.
What are the key properties of [4-(1-benzofuran-5-yl)phenyl] ethanesulfonate?
[4-(1-benzofuran-5-yl)phenyl] ethanesulfonate has a molecular weight of 302.35 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzofuran-5-yl)phenyl] ethanesulfonate is sourced from PubChem (CID 155558376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).